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ASINEX-ZINC00280127

 MMsINC code: MMs00107004
Type: Neutral
Formula: C17H17ClN4O2
SMILES:   Clc1cc(-n2nc3cc(C)c(NC(=O)CC)cc3n2)ccc1OC
InChI:   InChI=1/C17H17ClN4O2/c1-4-17(23)19-13-9-15-14(7-10(13)2)20-22(21-15)11-5-6-16(24-3)12(18)8-11/h5-9H,4H2,1-3H3,(H,19,23)

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Potential Energy
Epot(MMFF94)=103.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.802 g/mol  logS: -4.23089  SlogP: 3.73942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00926691  Sterimol/B1: 2.09325  Sterimol/B2: 2.54837  Sterimol/B3: 3.03387
  Sterimol/B4: 8.36482  Sterimol/L: 18.4623 
 
 Surface and Volume Properties
  Accessible surface: 603.558  Positive charged surface: 358.47  Negative charged surface: 245.088  Volume: 311.75
  Hydrophobic surface: 499.155  Hydrophilic surface: 104.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.